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CHEMBRIDGE-ZINC02351610

 MMsINC code: MMs00707948
Type: Neutral
Formula: C20H15ClN6O
SMILES:   Clc1ccc(OCc2nc-3n(n2)C=Nc2n(ncc2-3)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H15ClN6O/c1-13-2-6-15(7-3-13)27-19-17(10-23-27)20-24-18(25-26(20)12-22-19)11-28-16-8-4-14(21)5-9-16/h2-10,12H,11H2,1H3

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Potential Energy
Epot(MMFF94)=141.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.834 g/mol  logS: -6.44325  SlogP: 4.45952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281586  Sterimol/B1: 3.15978  Sterimol/B2: 3.81712  Sterimol/B3: 4.11735
  Sterimol/B4: 4.48225  Sterimol/L: 23.0754 
 
 Surface and Volume Properties
  Accessible surface: 665.206  Positive charged surface: 357.932  Negative charged surface: 307.274  Volume: 350.625
  Hydrophobic surface: 561.179  Hydrophilic surface: 104.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.